Kaiserslautern - Fachbereich Physik
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Dynamics of Excited Electrons in Copper and Ferromagnetic Transition Metals: Theory and Experiment
(2000)
Both theoretical and experimental results for the dynamics of photoexcited electrons at surfaces of Cu and the ferromagnetic transition metals Fe, Co, and Ni are presented. A model for the dynamics of excited electrons is developed, which is based on the Boltzmann equation and includes effects of photoexcitation, electron-electron scattering, secondary electrons (cascade and Auger electrons), and transport of excited carriers out of the detection region. From this we determine the time-resolved two-photon photoemission (TR-2PPE). Thus a direct comparison of calculated relaxation times with experimental results by means of TR-2PPE becomes possible. The comparison indicates that the magnitudes of the spin-averaged relaxation time t and of the ratio t_up/t_down of majority and minority relaxation times for the different ferromagnetic transition metals result not only from density-of-states effects, but also from different Coulomb matrix elements M. Taking M_Fe > M_Cu > M_Ni = M_Co we get reasonable agreement with experiments.
Using molecular dynamics simulation, we study the cutting of an Fe single crystal using
tools with various rake angles α. We focus on the (110)[001] cut system, since here, the crystal
plasticity is governed by a simple mechanism for not too strongly negative rake angles. In this
case, the evolution of the chip is driven by the generation of edge dislocations with the Burgers
vector b = 1
2
[111], such that a fixed shear angle of φ = 54.7◦
is established. It is independent of
the rake angle of the tool. The chip form is rectangular, and the chip thickness agrees with the
theoretical result calculated for this shear angle from the law of mass conservation. We find that the
force angle χ between the direction of the force and the cutting direction is independent of the rake
angle; however, it does not obey the predictions of macroscopic cutting theories, nor the correlations
observed in experiments of (polycrystalline) cutting of mild steel. Only for (strongly) negative rake
angles, the mechanism of plasticity changes, leading to a complex chip shape or even suppressing the
formation of a chip. In these cases, the force angle strongly increases while the friction angle tends
to zero.
Using molecular dynamics simulation, we study nanoindentation in large samples of Cu–Zr glass at various temperatures between zero and the glass transition temperature. We find that besides the elastic modulus, the yielding point also strongly (by around 50%) decreases with increasing temperature; this behavior is in qualitative agreement with predictions of the cooperative shear model. Shear-transformation zones (STZs) show up in increasing sizes at low temperatures, leading to shear-band activity. Cluster analysis of the STZs exhibits a power-law behavior in the statistics of STZ sizes. We find strong plastic activity also during the unloading phase; it shows up both in the deactivation of previous plastic zones and the appearance of new zones, leading to the observation of pop-outs. The statistics of STZs occurring during unloading show that they operate in a similar nature as the STZs found during loading. For both cases, loading and unloading, we find the statistics of STZs to be related to directed percolation. Material hardness shows a weak strain-rate dependence, confirming previously reported experimental findings; the number of pop-ins is reduced at slower indentation rate. Analysis of the dependence of our simulation results on the quench rate applied during preparation of the glass shows only a minor effect on the properties of STZs.
Plasticity in metallic glasses depends on their stoichiometry. We explore this dependence by molecular dynamics simulations for the case of CuZr alloys using the compositions Cu64.5Zr35.5, Cu50Zr50, and Cu35.5Zr64.5. Plasticity is induced by nanoindentation and orthogonal cutting. Only the Cu64.5Zr35.5 sample shows the formation of localized strain in the form of shear bands, while plasticity is more homogeneous for the other samples. This feature concurs with the high fraction of full icosahedral short-range order found for Cu64.5Zr35.5. In all samples, the atomic density is reduced in the plastic zone; this reduction is accompanied by a decrease of the average atom coordination, with the possible exception of Cu35.5Zr64.5, where coordination fluctuations are high. The strongest density reduction occurs in Cu64.5Zr35.5, where it is connected with the partial destruction of full icosahedral short-range order. The difference in plasticity mechanism influences the shape of the pileup and of the chip generated by nanoindentation and cutting, respectively.
Cutting of metallic glasses produces as a rule serrated and segmented chips in experiments, while atomistic simulations produce straight unserrated chips. We demonstrate here that with increasing depth of cut – with all other parameters unchanged – chip serration starts to affect the morphology of the chip also in molecular dynamics simulations. The underlying reason is the shear localization in shear bands. As the distance between shear bands increases with increasing depth of cut, the surface morphology of the chip becomes increasingly segmented. The parallel shear bands that formed during cutting do no longer interact with each other when their separation is ≳10 nm. Our results are analogous to the so-called fold instability that has been found when machining nanocrystalline metals.
The critical points of the continuous series are characterized by two complex numbers l_1,l_2 (Re(l_1,l_2)< 0), and a natural number n (n>=3) which enters the string susceptibility constant through gamma = -2/(n-1). The critical potentials are analytic functions with a convergence radius depending on l_1 or l_2. We use the orthogonal polynomial method and solve the Schwinger-Dyson equations with a technique borrowed from conformal field theory.
We present a complete derivation of the semiclassical limit of the coherent state propagator in one dimension, starting from path integrals in phase space. We show that the arbitrariness in the path integral representation, which follows from the overcompleteness of the coherent states, results in many different semiclassical limits. We explicitly derive two possible semiclassical formulae for the propagator, we suggest a third one, and we discuss their relationships. We also derive an initial value representation for the semiclassical propagator, based on an initial gaussian wavepacket. It turns out to be related to, but different from, Heller's thawed gaussian approximation. It is very different from the Herman - Kluk formula, which is not a correct semiclassical limit. We point out errors in two derivations of the latter. Finally we show how the semiclassical coherent state propagators lead to WKB-type quantization rules and to approximations for the Husimi distributions of stationary states.